REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sbz_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLIVGXTGAT GAPLGVALLQ ALREXPNVET HLVXSKWAKT TIELETPYSA DATA SEQUENCE RDVAALADFS HNPADQAATI SSGSFRTDGX IVIPCSXKTL AGIRAGYADG DATA SEQUENCE LVGRAADVVL KEGRKLVLVP REXPLSTIHL ENXLALSRXG VAXVPPXPAF DATA SEQUENCE YNHPETVDDI VHHVVARVLD QFGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.003 0.000 0.988 2 K CA 0.000 56.317 56.287 0.051 0.000 0.838 2 K CB 0.000 32.515 32.500 0.025 0.000 1.064 3 L N 4.614 125.853 121.223 0.026 0.000 2.341 3 L HA 0.578 4.923 4.340 0.009 0.000 0.278 3 L C -0.422 176.472 176.870 0.040 0.000 1.005 3 L CA -1.074 53.715 54.840 -0.085 0.000 0.818 3 L CB 1.558 43.469 42.059 -0.245 0.000 1.259 3 L HN 0.521 nan 8.230 nan 0.000 0.418 4 I N 3.624 124.199 120.570 0.008 0.000 2.371 4 I HA 0.213 4.388 4.170 0.009 0.000 0.290 4 I C -0.278 175.858 176.117 0.033 0.000 1.028 4 I CA -0.461 60.880 61.300 0.068 0.000 1.345 4 I CB 1.517 39.537 38.000 0.033 0.000 1.407 4 I HN 0.190 nan 8.210 nan 0.000 0.501 5 V N 6.222 126.176 119.914 0.065 0.000 2.334 5 V HA 0.507 4.632 4.120 0.009 0.000 0.281 5 V C 0.688 176.816 176.094 0.057 0.000 1.016 5 V CA -0.442 61.882 62.300 0.039 0.000 0.832 5 V CB 1.078 32.914 31.823 0.021 0.000 0.999 5 V HN 0.922 nan 8.190 nan 0.000 0.439 9 G N 0.873 109.755 108.800 0.136 0.000 3.375 9 G HA2 0.487 4.452 3.960 0.009 0.000 0.247 9 G HA3 0.487 4.452 3.960 0.009 0.000 0.247 9 G C 0.403 175.347 174.900 0.074 0.000 1.343 9 G CA 0.358 45.556 45.100 0.162 0.000 1.368 9 G HN 0.895 nan 8.290 nan 0.000 0.549 10 A N -0.115 122.734 122.820 0.047 0.000 2.304 10 A HA 0.662 4.988 4.320 0.009 0.000 0.301 10 A C 0.685 178.287 177.584 0.029 0.000 1.132 10 A CA -0.272 51.774 52.037 0.016 0.000 0.819 10 A CB 0.648 19.649 19.000 0.001 0.000 1.094 10 A HN 0.225 nan 8.150 nan 0.000 0.492 11 T N 0.452 115.017 114.554 0.018 0.000 2.928 11 T HA 0.422 4.778 4.350 0.009 0.000 0.305 11 T C 1.126 175.842 174.700 0.027 0.000 1.035 11 T CA 1.616 63.732 62.100 0.027 0.000 1.145 11 T CB -0.056 68.823 68.868 0.019 0.000 0.963 11 T HN 2.187 nan 8.240 nan 0.000 0.545 12 G N 2.587 111.408 108.800 0.035 0.000 2.148 12 G HA2 0.049 4.015 3.960 0.009 0.000 0.120 12 G HA3 0.049 4.015 3.960 0.009 0.000 0.120 12 G C 0.926 175.850 174.900 0.041 0.000 1.034 12 G CA 0.189 45.309 45.100 0.034 0.000 0.710 12 G HN 1.099 nan 8.290 nan 0.000 0.495 13 A N 0.790 123.641 122.820 0.051 0.000 1.948 13 A HA 0.134 4.459 4.320 0.009 0.000 0.220 13 A C 0.573 178.192 177.584 0.059 0.000 1.177 13 A CA 2.393 54.465 52.037 0.057 0.000 0.636 13 A CB -0.937 18.105 19.000 0.070 0.000 0.815 13 A HN 0.415 nan 8.150 nan 0.000 0.449 14 P HA -0.135 nan 4.420 nan 0.000 0.219 14 P C 1.317 178.648 177.300 0.051 0.000 1.146 14 P CA 0.772 63.914 63.100 0.071 0.000 0.808 14 P CB -0.137 31.602 31.700 0.066 0.000 0.779 15 L N -1.336 119.910 121.223 0.038 0.000 2.027 15 L HA -0.090 4.256 4.340 0.009 0.000 0.206 15 L C 2.658 179.538 176.870 0.018 0.000 1.074 15 L CA 1.962 56.817 54.840 0.026 0.000 0.745 15 L CB -1.584 40.489 42.059 0.023 0.000 0.898 15 L HN 0.068 nan 8.230 nan 0.000 0.433 16 G N -0.629 108.183 108.800 0.020 0.000 2.402 16 G HA2 -0.152 3.814 3.960 0.009 0.000 0.216 16 G HA3 -0.152 3.814 3.960 0.009 0.000 0.216 16 G C 1.599 176.495 174.900 -0.008 0.000 1.162 16 G CA 0.743 45.849 45.100 0.010 0.000 0.777 16 G HN 0.158 nan 8.290 nan 0.000 0.539 17 V N 1.757 121.668 119.914 -0.005 0.000 2.255 17 V HA -0.189 3.936 4.120 0.009 0.000 0.247 17 V C 3.354 179.419 176.094 -0.049 0.000 1.051 17 V CA 2.164 64.434 62.300 -0.049 0.000 1.018 17 V CB -0.998 30.811 31.823 -0.024 0.000 0.641 17 V HN 0.462 nan 8.190 nan 0.000 0.445 18 A N -0.471 122.346 122.820 -0.005 0.000 1.933 18 A HA -0.213 4.113 4.320 0.009 0.000 0.218 18 A C 2.205 179.778 177.584 -0.018 0.000 1.175 18 A CA 2.180 54.219 52.037 0.003 0.000 0.628 18 A CB -0.560 18.459 19.000 0.030 0.000 0.814 18 A HN 0.497 nan 8.150 nan 0.000 0.444 19 L N -0.479 120.730 121.223 -0.023 0.000 2.027 19 L HA -0.097 4.248 4.340 0.009 0.000 0.206 19 L C 2.341 179.188 176.870 -0.038 0.000 1.074 19 L CA 1.510 56.331 54.840 -0.031 0.000 0.745 19 L CB -0.263 41.783 42.059 -0.021 0.000 0.898 19 L HN 0.403 nan 8.230 nan 0.000 0.433 20 L N -0.874 120.322 121.223 -0.045 0.000 2.046 20 L HA -0.259 4.087 4.340 0.009 0.000 0.208 20 L C 2.652 179.483 176.870 -0.066 0.000 1.077 20 L CA 1.473 56.278 54.840 -0.058 0.000 0.747 20 L CB -0.579 41.437 42.059 -0.072 0.000 0.896 20 L HN 0.389 nan 8.230 nan 0.000 0.432 21 Q N -0.461 119.298 119.800 -0.069 0.000 2.050 21 Q HA -0.195 4.150 4.340 0.009 0.000 0.202 21 Q C 2.467 178.447 176.000 -0.033 0.000 0.980 21 Q CA 1.632 57.399 55.803 -0.060 0.000 0.840 21 Q CB -0.288 28.420 28.738 -0.051 0.000 0.898 21 Q HN 0.570 nan 8.270 nan 0.000 0.424 22 A N 0.682 123.487 122.820 -0.026 0.000 1.865 22 A HA -0.193 4.133 4.320 0.009 0.000 0.217 22 A C 1.961 179.530 177.584 -0.025 0.000 1.191 22 A CA 1.261 53.286 52.037 -0.020 0.000 0.623 22 A CB -0.620 18.361 19.000 -0.032 0.000 0.826 22 A HN 0.254 nan 8.150 nan 0.000 0.444 23 L N -0.541 120.661 121.223 -0.034 0.000 2.083 23 L HA -0.109 4.237 4.340 0.009 0.000 0.209 23 L C 2.458 179.308 176.870 -0.034 0.000 1.083 23 L CA 1.868 56.686 54.840 -0.036 0.000 0.752 23 L CB -1.195 40.837 42.059 -0.045 0.000 0.899 23 L HN 0.392 nan 8.230 nan 0.000 0.433 24 R N 0.185 120.660 120.500 -0.040 0.000 2.117 24 R HA -0.117 4.228 4.340 0.009 0.000 0.243 24 R C 1.025 177.307 176.300 -0.031 0.000 1.143 24 R CA 0.900 56.974 56.100 -0.043 0.000 0.968 24 R CB -0.255 30.013 30.300 -0.053 0.000 0.863 24 R HN 0.311 nan 8.270 nan 0.000 0.444 28 N N 1.189 119.890 118.700 0.002 0.000 2.609 28 N HA -0.002 4.744 4.740 0.009 0.000 0.190 28 N C 0.103 175.619 175.510 0.009 0.000 1.157 28 N CA 0.712 53.766 53.050 0.007 0.000 0.918 28 N CB 0.176 38.668 38.487 0.007 0.000 0.978 28 N HN 0.124 nan 8.380 nan 0.000 0.448 29 V N 0.979 120.896 119.914 0.005 0.000 2.378 29 V HA 0.194 4.319 4.120 0.009 0.000 0.288 29 V C -0.133 175.975 176.094 0.024 0.000 1.016 29 V CA -0.952 61.351 62.300 0.005 0.000 0.840 29 V CB 1.683 33.495 31.823 -0.018 0.000 0.994 29 V HN 0.156 nan 8.190 nan 0.000 0.431 30 E N 3.636 123.875 120.200 0.066 0.000 2.130 30 E HA 0.404 4.760 4.350 0.009 0.000 0.284 30 E C -0.194 176.506 176.600 0.168 0.000 1.018 30 E CA -0.449 56.026 56.400 0.125 0.000 0.817 30 E CB 1.006 30.838 29.700 0.220 0.000 1.078 30 E HN 0.803 nan 8.360 nan 0.000 0.396 31 T N 1.895 116.508 114.554 0.099 0.000 2.795 31 T HA 0.312 4.668 4.350 0.009 0.000 0.282 31 T C -0.223 174.546 174.700 0.116 0.000 0.980 31 T CA -0.798 61.367 62.100 0.108 0.000 1.012 31 T CB 0.944 69.826 68.868 0.023 0.000 0.936 31 T HN 0.433 nan 8.240 nan 0.000 0.457 32 H N 2.845 122.028 119.070 0.188 0.000 2.725 32 H HA 0.336 4.898 4.556 0.009 0.000 0.283 32 H C -0.709 174.741 175.328 0.204 0.000 1.110 32 H CA -0.761 55.452 56.048 0.274 0.000 1.289 32 H CB 1.429 31.360 29.762 0.281 0.000 1.400 32 H HN 0.449 nan 8.280 nan 0.000 0.493 33 L N 4.573 125.927 121.223 0.217 0.000 2.326 33 L HA 0.320 4.665 4.340 0.009 0.000 0.278 33 L C -0.657 176.321 176.870 0.179 0.000 1.092 33 L CA -0.050 54.873 54.840 0.139 0.000 0.810 33 L CB 0.767 42.855 42.059 0.048 0.000 1.153 33 L HN 0.236 nan 8.230 nan 0.000 0.439 37 K N 0.436 120.819 120.400 -0.028 0.000 2.059 37 K HA -0.135 4.190 4.320 0.009 0.000 0.212 37 K C 1.194 177.644 176.600 -0.250 0.000 1.050 37 K CA 2.329 58.508 56.287 -0.181 0.000 0.927 37 K CB -0.453 31.882 32.500 -0.276 0.000 0.714 37 K HN 0.803 nan 8.250 nan 0.000 0.447 38 W N 0.392 121.703 121.300 0.020 0.000 2.584 38 W HA 0.041 4.707 4.660 0.009 0.000 0.264 38 W C 2.312 178.843 176.519 0.019 0.000 1.264 38 W CA 0.670 58.027 57.345 0.019 0.000 1.306 38 W CB -0.143 29.329 29.460 0.019 0.000 1.110 38 W HN 0.192 nan 8.180 nan 0.000 0.606 39 A N 0.707 123.635 122.820 0.180 0.000 1.969 39 A HA -0.191 4.135 4.320 0.009 0.000 0.218 39 A C 1.872 179.501 177.584 0.075 0.000 1.169 39 A CA 1.520 53.627 52.037 0.117 0.000 0.635 39 A CB -0.453 18.598 19.000 0.084 0.000 0.810 39 A HN 0.301 nan 8.150 nan 0.000 0.445 40 K N -0.839 119.578 120.400 0.028 0.000 2.057 40 K HA -0.071 4.255 4.320 0.009 0.000 0.206 40 K C 2.040 178.646 176.600 0.010 0.000 1.050 40 K CA 1.647 57.934 56.287 -0.000 0.000 0.935 40 K CB -0.433 32.038 32.500 -0.049 0.000 0.715 40 K HN 0.415 nan 8.250 nan 0.000 0.439 41 T N 0.891 115.450 114.554 0.009 0.000 2.684 41 T HA -0.137 4.219 4.350 0.009 0.000 0.267 41 T C 1.956 176.723 174.700 0.112 0.000 1.036 41 T CA 1.884 64.023 62.100 0.064 0.000 1.148 41 T CB -0.360 68.600 68.868 0.154 0.000 0.863 41 T HN 0.273 nan 8.240 nan 0.000 0.436 42 T N 1.884 116.521 114.554 0.138 0.000 2.777 42 T HA 0.087 4.442 4.350 0.009 0.000 0.266 42 T C 2.002 176.754 174.700 0.086 0.000 1.040 42 T CA 0.715 62.885 62.100 0.116 0.000 1.141 42 T CB -0.381 68.560 68.868 0.121 0.000 0.868 42 T HN 0.286 nan 8.240 nan 0.000 0.444 43 I N 1.165 121.783 120.570 0.080 0.000 2.127 43 I HA -0.211 3.965 4.170 0.009 0.000 0.241 43 I C 2.642 178.807 176.117 0.080 0.000 1.075 43 I CA 1.564 62.913 61.300 0.082 0.000 1.334 43 I CB -0.324 37.721 38.000 0.074 0.000 1.040 43 I HN 0.321 nan 8.210 nan 0.000 0.405 44 E N 0.167 120.404 120.200 0.062 0.000 2.152 44 E HA -0.216 4.139 4.350 0.009 0.000 0.192 44 E C 2.084 178.707 176.600 0.039 0.000 0.983 44 E CA 0.921 57.349 56.400 0.047 0.000 0.818 44 E CB -0.068 29.650 29.700 0.030 0.000 0.758 44 E HN 0.369 nan 8.360 nan 0.000 0.467 45 L N 1.114 122.367 121.223 0.050 0.000 2.072 45 L HA -0.096 4.249 4.340 0.009 0.000 0.205 45 L C 1.590 178.483 176.870 0.038 0.000 1.079 45 L CA 1.766 56.633 54.840 0.045 0.000 0.752 45 L CB 0.174 42.269 42.059 0.061 0.000 0.906 45 L HN -0.065 nan 8.230 nan 0.000 0.436 46 E N -1.093 119.135 120.200 0.048 0.000 2.476 46 E HA 0.101 4.456 4.350 0.009 0.000 0.199 46 E C 0.170 176.797 176.600 0.044 0.000 1.021 46 E CA 0.540 56.967 56.400 0.044 0.000 0.907 46 E CB 0.325 30.057 29.700 0.052 0.000 0.974 46 E HN 0.584 nan 8.360 nan 0.000 0.489 47 T N -2.122 112.462 114.554 0.050 0.000 2.916 47 T HA 0.303 4.659 4.350 0.009 0.000 0.292 47 T C -2.352 172.315 174.700 -0.054 0.000 1.064 47 T CA -1.931 60.199 62.100 0.050 0.000 1.011 47 T CB 2.076 71.067 68.868 0.205 0.000 1.152 47 T HN -0.294 nan 8.240 nan 0.000 0.510 48 P HA 0.166 nan 4.420 nan 0.000 0.245 48 P C -0.643 176.411 177.300 -0.410 0.000 1.212 48 P CA 0.081 62.964 63.100 -0.361 0.000 0.774 48 P CB -0.326 31.078 31.700 -0.495 0.000 0.999 49 Y N 0.342 120.644 120.300 0.003 0.000 2.419 49 Y HA 0.357 4.912 4.550 0.009 0.000 0.328 49 Y C 1.551 177.449 175.900 -0.002 0.000 1.162 49 Y CA -0.867 57.233 58.100 -0.001 0.000 1.174 49 Y CB 1.001 39.460 38.460 -0.001 0.000 1.228 49 Y HN -0.169 nan 8.280 nan 0.000 0.473 50 S N 0.361 116.157 115.700 0.160 0.000 2.693 50 S HA 0.555 5.031 4.470 0.009 0.000 0.276 50 S C 1.100 175.743 174.600 0.072 0.000 1.192 50 S CA -0.338 57.912 58.200 0.083 0.000 0.994 50 S CB 1.436 64.665 63.200 0.048 0.000 1.012 50 S HN 0.892 nan 8.310 nan 0.000 0.550 51 A N 1.518 124.359 122.820 0.035 0.000 1.917 51 A HA -0.147 4.179 4.320 0.009 0.000 0.219 51 A C 2.331 179.916 177.584 0.002 0.000 1.182 51 A CA 1.684 53.730 52.037 0.015 0.000 0.633 51 A CB -0.884 18.114 19.000 -0.003 0.000 0.819 51 A HN 0.916 nan 8.150 nan 0.000 0.448 52 R N -0.394 120.107 120.500 0.002 0.000 2.081 52 R HA -0.126 4.220 4.340 0.009 0.000 0.235 52 R C 1.699 177.992 176.300 -0.011 0.000 1.131 52 R CA 1.475 57.570 56.100 -0.010 0.000 0.960 52 R CB -0.408 29.887 30.300 -0.008 0.000 0.856 52 R HN 0.507 nan 8.270 nan 0.000 0.436 53 D N 0.035 120.444 120.400 0.015 0.000 2.104 53 D HA -0.131 4.515 4.640 0.009 0.000 0.194 53 D C 1.954 178.214 176.300 -0.067 0.000 0.994 53 D CA 1.168 55.176 54.000 0.013 0.000 0.830 53 D CB -0.236 40.641 40.800 0.127 0.000 0.959 53 D HN 0.025 nan 8.370 nan 0.000 0.452 54 V N 1.454 121.329 119.914 -0.065 0.000 2.358 54 V HA -0.203 3.923 4.120 0.009 0.000 0.246 54 V C 2.557 178.600 176.094 -0.084 0.000 1.047 54 V CA 1.607 63.842 62.300 -0.109 0.000 1.035 54 V CB -0.826 30.958 31.823 -0.066 0.000 0.658 54 V HN 0.172 nan 8.190 nan 0.000 0.452 55 A N 0.337 123.122 122.820 -0.058 0.000 1.917 55 A HA -0.199 4.127 4.320 0.009 0.000 0.219 55 A C 2.361 179.894 177.584 -0.084 0.000 1.182 55 A CA 2.192 54.192 52.037 -0.062 0.000 0.633 55 A CB -0.794 18.175 19.000 -0.052 0.000 0.819 55 A HN 0.617 nan 8.150 nan 0.000 0.448 56 A N -1.370 121.400 122.820 -0.082 0.000 2.172 56 A HA 0.122 4.448 4.320 0.009 0.000 0.216 56 A C 1.721 179.243 177.584 -0.104 0.000 1.154 56 A CA 1.231 53.214 52.037 -0.090 0.000 0.701 56 A CB -0.331 18.628 19.000 -0.069 0.000 0.789 56 A HN 0.374 nan 8.150 nan 0.000 0.465 57 L N -1.319 119.838 121.223 -0.112 0.000 2.492 57 L HA 0.269 4.614 4.340 0.009 0.000 0.223 57 L C 1.220 178.029 176.870 -0.102 0.000 1.132 57 L CA 0.655 55.426 54.840 -0.115 0.000 0.850 57 L CB -0.945 41.030 42.059 -0.141 0.000 0.966 57 L HN 0.374 nan 8.230 nan 0.000 0.454 58 A N -1.663 121.094 122.820 -0.106 0.000 2.354 58 A HA 0.423 4.749 4.320 0.009 0.000 0.321 58 A C 0.710 178.189 177.584 -0.174 0.000 1.125 58 A CA -0.557 51.417 52.037 -0.105 0.000 0.799 58 A CB 0.708 19.669 19.000 -0.066 0.000 1.293 58 A HN 0.124 nan 8.150 nan 0.000 0.452 59 D N -0.039 120.236 120.400 -0.209 0.000 2.144 59 D HA 0.014 4.660 4.640 0.009 0.000 0.200 59 D C -0.457 175.378 176.300 -0.774 0.000 0.978 59 D CA 1.895 55.634 54.000 -0.435 0.000 0.833 59 D CB -0.017 40.567 40.800 -0.361 0.000 0.961 59 D HN 0.451 nan 8.370 nan 0.000 0.470 60 F N -0.647 119.106 119.950 -0.328 0.000 2.578 60 F HA 0.305 4.838 4.527 0.009 0.000 0.311 60 F C 0.005 175.578 175.800 -0.377 0.000 1.094 60 F CA -0.988 56.764 58.000 -0.413 0.000 0.923 60 F CB 2.277 40.919 39.000 -0.596 0.000 1.230 60 F HN -0.434 nan 8.300 nan 0.000 0.450 61 S N 2.368 117.943 115.700 -0.208 0.000 2.718 61 S HA 0.388 4.863 4.470 0.009 0.000 0.294 61 S C -1.088 173.397 174.600 -0.191 0.000 1.157 61 S CA -0.599 57.514 58.200 -0.144 0.000 1.121 61 S CB -0.149 63.001 63.200 -0.083 0.000 1.015 61 S HN 0.592 nan 8.310 nan 0.000 0.479 62 H N 3.275 122.380 119.070 0.059 0.000 2.511 62 H HA 0.215 4.777 4.556 0.009 0.000 0.346 62 H C 0.473 175.808 175.328 0.010 0.000 1.128 62 H CA -0.460 55.606 56.048 0.030 0.000 1.342 62 H CB 0.677 30.448 29.762 0.015 0.000 1.470 62 H HN 0.577 nan 8.280 nan 0.000 0.546 63 N N 3.571 122.336 118.700 0.108 0.000 2.483 63 N HA -0.026 4.720 4.740 0.009 0.000 0.264 63 N C -1.588 173.953 175.510 0.050 0.000 1.197 63 N CA -1.140 51.942 53.050 0.053 0.000 0.927 63 N CB 1.146 39.649 38.487 0.027 0.000 1.065 63 N HN 0.380 nan 8.380 nan 0.000 0.461 64 P HA -0.048 nan 4.420 nan 0.000 0.231 64 P C 0.236 177.541 177.300 0.008 0.000 1.158 64 P CA 0.710 63.825 63.100 0.024 0.000 0.763 64 P CB 0.219 31.933 31.700 0.022 0.000 0.805 65 A N -0.627 122.195 122.820 0.003 0.000 2.348 65 A HA 0.086 4.412 4.320 0.009 0.000 0.224 65 A C 0.852 178.428 177.584 -0.014 0.000 1.227 65 A CA 0.042 52.075 52.037 -0.007 0.000 0.885 65 A CB -0.476 18.520 19.000 -0.006 0.000 0.933 65 A HN -0.023 nan 8.150 nan 0.000 0.506 66 D N 0.717 121.112 120.400 -0.008 0.000 2.483 66 D HA 0.156 4.801 4.640 0.009 0.000 0.220 66 D C 0.710 176.984 176.300 -0.044 0.000 1.173 66 D CA -0.127 53.864 54.000 -0.015 0.000 0.964 66 D CB 0.443 41.249 40.800 0.010 0.000 1.046 66 D HN 0.151 nan 8.370 nan 0.000 0.517 67 Q N 1.799 121.570 119.800 -0.049 0.000 2.515 67 Q HA 0.050 4.395 4.340 0.009 0.000 0.212 67 Q C 0.893 176.850 176.000 -0.071 0.000 0.970 67 Q CA 0.250 56.014 55.803 -0.065 0.000 0.941 67 Q CB 0.471 29.173 28.738 -0.060 0.000 0.998 67 Q HN 0.542 nan 8.270 nan 0.000 0.518 68 A N -0.144 122.637 122.820 -0.066 0.000 2.390 68 A HA 0.494 4.819 4.320 0.009 0.000 0.232 68 A C 0.954 178.478 177.584 -0.099 0.000 1.233 68 A CA 0.158 52.153 52.037 -0.070 0.000 0.907 68 A CB 0.208 19.180 19.000 -0.046 0.000 0.967 68 A HN 0.221 nan 8.150 nan 0.000 0.512 69 A N 0.165 122.911 122.820 -0.124 0.000 2.492 69 A HA 0.360 4.685 4.320 0.009 0.000 0.236 69 A C 1.785 179.175 177.584 -0.323 0.000 1.078 69 A CA 0.635 52.558 52.037 -0.190 0.000 0.773 69 A CB -0.206 18.632 19.000 -0.269 0.000 1.023 69 A HN 0.850 nan 8.150 nan 0.000 0.504 70 T N 0.223 114.502 114.554 -0.459 0.000 2.699 70 T HA -0.271 4.084 4.350 0.009 0.000 0.268 70 T C 1.495 175.729 174.700 -0.776 0.000 1.036 70 T CA 2.039 63.690 62.100 -0.749 0.000 1.147 70 T CB -0.987 67.102 68.868 -1.298 0.000 0.862 70 T HN 0.892 nan 8.240 nan 0.000 0.446 71 I N 0.010 120.127 120.570 -0.755 0.000 3.176 71 I HA 0.149 4.324 4.170 0.009 0.000 0.275 71 I C 2.431 178.405 176.117 -0.239 0.000 1.298 71 I CA 0.928 61.963 61.300 -0.442 0.000 1.445 71 I CB -0.516 37.204 38.000 -0.465 0.000 1.075 71 I HN 0.170 nan 8.210 nan 0.000 0.482 72 S N 0.211 115.766 115.700 -0.241 0.000 2.489 72 S HA 0.022 4.497 4.470 0.009 0.000 0.228 72 S C 1.114 175.659 174.600 -0.092 0.000 0.995 72 S CA 0.364 58.477 58.200 -0.146 0.000 0.934 72 S CB -0.196 62.921 63.200 -0.139 0.000 0.771 72 S HN 0.597 nan 8.310 nan 0.000 0.522 73 S N -0.725 114.926 115.700 -0.081 0.000 2.475 73 S HA 0.608 5.083 4.470 0.009 0.000 0.298 73 S C 1.069 175.682 174.600 0.021 0.000 1.119 73 S CA -0.311 57.873 58.200 -0.026 0.000 1.085 73 S CB 1.353 64.542 63.200 -0.019 0.000 1.028 73 S HN 0.371 nan 8.310 nan 0.000 0.489 74 G N 1.962 110.768 108.800 0.011 0.000 2.534 74 G HA2 -0.112 3.854 3.960 0.009 0.000 0.217 74 G HA3 -0.112 3.854 3.960 0.009 0.000 0.217 74 G C 1.495 176.407 174.900 0.019 0.000 1.128 74 G CA 0.802 45.910 45.100 0.013 0.000 0.784 74 G HN 0.882 nan 8.290 nan 0.000 0.542 75 S N -0.332 115.387 115.700 0.031 0.000 2.453 75 S HA 0.113 4.589 4.470 0.009 0.000 0.231 75 S C 0.837 175.467 174.600 0.049 0.000 1.005 75 S CA -0.263 57.954 58.200 0.028 0.000 0.949 75 S CB -0.286 62.931 63.200 0.029 0.000 0.774 75 S HN 0.162 nan 8.310 nan 0.000 0.510 76 F N 4.243 124.147 119.950 -0.077 0.000 2.438 76 F HA 0.415 4.947 4.527 0.009 0.000 0.360 76 F C 0.625 176.362 175.800 -0.104 0.000 1.118 76 F CA -1.255 56.685 58.000 -0.100 0.000 1.164 76 F CB 0.471 39.386 39.000 -0.142 0.000 1.131 76 F HN 0.019 nan 8.300 nan 0.000 0.527 77 R N 4.720 124.907 120.500 -0.521 0.000 2.389 77 R HA 0.310 4.656 4.340 0.009 0.000 0.295 77 R C -0.472 175.543 176.300 -0.475 0.000 1.075 77 R CA 0.404 56.278 56.100 -0.377 0.000 1.005 77 R CB 0.571 30.708 30.300 -0.272 0.000 0.987 77 R HN 0.852 nan 8.270 nan 0.000 0.452 78 T N -0.916 113.502 114.554 -0.228 0.000 2.865 78 T HA 0.250 4.605 4.350 0.009 0.000 0.294 78 T C 0.122 174.786 174.700 -0.059 0.000 1.119 78 T CA -0.937 61.073 62.100 -0.150 0.000 1.007 78 T CB 1.739 70.556 68.868 -0.083 0.000 1.225 78 T HN 0.492 nan 8.240 nan 0.000 0.515 79 D N 0.004 120.393 120.400 -0.019 0.000 2.339 79 D HA 0.372 5.017 4.640 0.009 0.000 0.217 79 D C 1.059 177.469 176.300 0.183 0.000 1.050 79 D CA 0.961 54.999 54.000 0.064 0.000 0.856 79 D CB 0.485 41.324 40.800 0.065 0.000 0.922 79 D HN 1.055 nan 8.370 nan 0.000 0.518 83 V N 6.394 126.347 119.914 0.065 0.000 2.357 83 V HA 0.600 4.725 4.120 0.009 0.000 0.284 83 V C -0.336 175.784 176.094 0.044 0.000 1.018 83 V CA -0.487 61.843 62.300 0.050 0.000 0.841 83 V CB 1.787 33.638 31.823 0.046 0.000 0.991 83 V HN 0.569 nan 8.190 nan 0.000 0.437 84 I N 7.693 128.287 120.570 0.039 0.000 2.571 84 I HA 0.538 4.713 4.170 0.009 0.000 0.286 84 I C -2.536 173.600 176.117 0.033 0.000 1.134 84 I CA -1.902 59.417 61.300 0.033 0.000 1.052 84 I CB 3.037 41.055 38.000 0.029 0.000 1.237 84 I HN 0.477 nan 8.210 nan 0.000 0.435 85 P HA 0.152 nan 4.420 nan 0.000 0.276 85 P C -1.068 176.249 177.300 0.028 0.000 1.261 85 P CA -0.430 62.686 63.100 0.027 0.000 0.800 85 P CB 1.439 33.153 31.700 0.024 0.000 1.066 86 C N 2.082 121.394 119.300 0.019 0.000 2.281 86 C HA 0.463 4.928 4.460 0.009 0.000 0.323 86 C C 1.187 176.175 174.990 -0.003 0.000 1.270 86 C CA -0.078 58.950 59.018 0.017 0.000 1.559 86 C CB -1.028 26.724 27.740 0.019 0.000 2.239 86 C HN 0.730 nan 8.230 nan 0.000 0.488 90 T N 4.030 118.612 114.554 0.046 0.000 2.708 90 T HA -0.069 4.287 4.350 0.009 0.000 0.266 90 T C 1.712 176.442 174.700 0.049 0.000 1.037 90 T CA 1.360 63.493 62.100 0.054 0.000 1.146 90 T CB -0.212 68.686 68.868 0.050 0.000 0.865 90 T HN 0.143 nan 8.240 nan 0.000 0.435 91 L N 1.605 122.850 121.223 0.037 0.000 2.013 91 L HA -0.109 4.237 4.340 0.009 0.000 0.212 91 L C 2.668 179.569 176.870 0.052 0.000 1.073 91 L CA 2.440 57.303 54.840 0.037 0.000 0.753 91 L CB -1.601 40.471 42.059 0.023 0.000 0.890 91 L HN 0.277 nan 8.230 nan 0.000 0.432 92 A N -0.572 122.285 122.820 0.061 0.000 1.902 92 A HA -0.100 4.226 4.320 0.009 0.000 0.217 92 A C 2.374 180.003 177.584 0.075 0.000 1.181 92 A CA 1.592 53.670 52.037 0.068 0.000 0.623 92 A CB -1.246 17.797 19.000 0.071 0.000 0.818 92 A HN 0.516 nan 8.150 nan 0.000 0.443 93 G N -0.058 108.797 108.800 0.091 0.000 2.402 93 G HA2 -0.160 3.806 3.960 0.009 0.000 0.216 93 G HA3 -0.160 3.806 3.960 0.009 0.000 0.216 93 G C 1.526 176.488 174.900 0.102 0.000 1.162 93 G CA 1.074 46.252 45.100 0.130 0.000 0.777 93 G HN 0.473 nan 8.290 nan 0.000 0.539 94 I N 0.028 120.640 120.570 0.070 0.000 2.226 94 I HA -0.140 4.036 4.170 0.009 0.000 0.245 94 I C 2.889 179.037 176.117 0.051 0.000 1.100 94 I CA 0.908 62.240 61.300 0.052 0.000 1.374 94 I CB -0.216 37.809 38.000 0.042 0.000 1.057 94 I HN 0.065 nan 8.210 nan 0.000 0.413 95 R N 1.579 122.110 120.500 0.052 0.000 2.081 95 R HA -0.143 4.203 4.340 0.009 0.000 0.235 95 R C 2.145 178.474 176.300 0.048 0.000 1.131 95 R CA 1.899 58.026 56.100 0.045 0.000 0.960 95 R CB -0.359 29.966 30.300 0.042 0.000 0.856 95 R HN 0.372 nan 8.270 nan 0.000 0.436 96 A N -0.630 122.228 122.820 0.063 0.000 2.066 96 A HA 0.117 4.443 4.320 0.009 0.000 0.218 96 A C 1.495 179.133 177.584 0.089 0.000 1.157 96 A CA 1.294 53.372 52.037 0.070 0.000 0.670 96 A CB -0.327 18.718 19.000 0.076 0.000 0.804 96 A HN 0.564 nan 8.150 nan 0.000 0.453 97 G N -2.685 106.170 108.800 0.091 0.000 2.143 97 G HA2 -0.318 3.647 3.960 0.009 0.000 0.248 97 G HA3 -0.318 3.647 3.960 0.009 0.000 0.248 97 G C 0.083 175.052 174.900 0.115 0.000 0.991 97 G CA 0.350 45.498 45.100 0.080 0.000 0.689 97 G HN 0.811 nan 8.290 nan 0.000 0.522 98 Y N 1.344 121.651 120.300 0.012 0.000 2.570 98 Y HA 0.519 5.074 4.550 0.009 0.000 0.336 98 Y C 1.029 176.937 175.900 0.013 0.000 1.284 98 Y CA -0.771 57.337 58.100 0.013 0.000 1.761 98 Y CB -0.198 38.271 38.460 0.015 0.000 1.724 98 Y HN 0.509 nan 8.280 nan 0.000 0.455 99 A N 3.650 126.325 122.820 -0.241 0.000 3.091 99 A HA 0.121 4.447 4.320 0.009 0.000 0.264 99 A C 1.127 178.536 177.584 -0.292 0.000 1.673 99 A CA -0.009 51.913 52.037 -0.193 0.000 1.362 99 A CB -0.626 18.311 19.000 -0.104 0.000 1.137 99 A HN 0.779 nan 8.150 nan 0.000 0.617 100 D N 0.998 121.165 120.400 -0.388 0.000 2.333 100 D HA 0.211 4.857 4.640 0.009 0.000 0.208 100 D C 0.946 177.156 176.300 -0.151 0.000 0.984 100 D CA 1.381 55.162 54.000 -0.365 0.000 0.873 100 D CB 0.269 40.804 40.800 -0.441 0.000 0.935 100 D HN 0.514 nan 8.370 nan 0.000 0.521 101 G N -0.861 107.881 108.800 -0.097 0.000 2.949 101 G HA2 0.335 4.301 3.960 0.009 0.000 0.285 101 G HA3 0.335 4.301 3.960 0.009 0.000 0.285 101 G C -0.074 174.798 174.900 -0.047 0.000 1.395 101 G CA -0.544 44.526 45.100 -0.049 0.000 0.901 101 G HN 0.110 nan 8.290 nan 0.000 0.519 102 L N 0.290 121.494 121.223 -0.032 0.000 2.156 102 L HA 0.062 4.408 4.340 0.009 0.000 0.208 102 L C 2.799 179.651 176.870 -0.029 0.000 1.095 102 L CA 1.510 56.325 54.840 -0.041 0.000 0.770 102 L CB -0.349 41.687 42.059 -0.039 0.000 0.914 102 L HN 0.297 nan 8.230 nan 0.000 0.439 103 V N -0.031 119.882 119.914 -0.003 0.000 2.255 103 V HA -0.253 3.872 4.120 0.009 0.000 0.247 103 V C 2.585 178.680 176.094 0.002 0.000 1.051 103 V CA 1.970 64.276 62.300 0.011 0.000 1.018 103 V CB -1.686 30.156 31.823 0.032 0.000 0.641 103 V HN 0.593 nan 8.190 nan 0.000 0.445 104 G N -0.275 108.523 108.800 -0.004 0.000 2.402 104 G HA2 -0.300 3.666 3.960 0.009 0.000 0.216 104 G HA3 -0.300 3.666 3.960 0.009 0.000 0.216 104 G C 1.670 176.553 174.900 -0.027 0.000 1.162 104 G CA 0.982 46.076 45.100 -0.009 0.000 0.777 104 G HN 0.433 nan 8.290 nan 0.000 0.539 105 R N 1.188 121.660 120.500 -0.047 0.000 2.066 105 R HA 0.142 4.488 4.340 0.009 0.000 0.232 105 R C 2.744 179.016 176.300 -0.046 0.000 1.131 105 R CA 1.870 57.937 56.100 -0.055 0.000 0.955 105 R CB -0.977 29.280 30.300 -0.071 0.000 0.851 105 R HN 0.209 nan 8.270 nan 0.000 0.432 106 A N 0.393 123.182 122.820 -0.050 0.000 1.908 106 A HA -0.085 4.240 4.320 0.009 0.000 0.218 106 A C 2.396 179.969 177.584 -0.019 0.000 1.181 106 A CA 1.963 53.971 52.037 -0.048 0.000 0.627 106 A CB -1.126 17.840 19.000 -0.057 0.000 0.818 106 A HN 0.524 nan 8.150 nan 0.000 0.445 107 A N -0.279 122.538 122.820 -0.006 0.000 1.877 107 A HA -0.187 4.138 4.320 0.009 0.000 0.216 107 A C 1.860 179.449 177.584 0.008 0.000 1.186 107 A CA 2.105 54.148 52.037 0.011 0.000 0.620 107 A CB -0.758 18.253 19.000 0.019 0.000 0.822 107 A HN 0.514 nan 8.150 nan 0.000 0.443 108 D N -0.790 119.610 120.400 -0.000 0.000 2.144 108 D HA -0.112 4.534 4.640 0.009 0.000 0.199 108 D C 1.789 178.087 176.300 -0.004 0.000 0.984 108 D CA 1.386 55.386 54.000 -0.001 0.000 0.834 108 D CB 0.007 40.801 40.800 -0.009 0.000 0.955 108 D HN 0.152 nan 8.370 nan 0.000 0.465 109 V N -0.513 119.394 119.914 -0.011 0.000 2.379 109 V HA -0.172 3.954 4.120 0.009 0.000 0.245 109 V C 2.528 178.621 176.094 -0.001 0.000 1.044 109 V CA 0.959 63.253 62.300 -0.010 0.000 1.036 109 V CB -0.284 31.526 31.823 -0.020 0.000 0.664 109 V HN 0.129 nan 8.190 nan 0.000 0.453 110 V N -0.072 119.845 119.914 0.005 0.000 2.287 110 V HA -0.297 3.829 4.120 0.009 0.000 0.248 110 V C 2.325 178.429 176.094 0.016 0.000 1.053 110 V CA 2.215 64.525 62.300 0.016 0.000 1.027 110 V CB -0.481 31.362 31.823 0.032 0.000 0.646 110 V HN 0.447 nan 8.190 nan 0.000 0.447 111 L N 0.197 121.428 121.223 0.014 0.000 2.083 111 L HA -0.199 4.146 4.340 0.009 0.000 0.209 111 L C 2.629 179.503 176.870 0.007 0.000 1.083 111 L CA 2.141 56.988 54.840 0.012 0.000 0.752 111 L CB -0.640 41.427 42.059 0.013 0.000 0.899 111 L HN 0.474 nan 8.230 nan 0.000 0.433 112 K N -0.656 119.747 120.400 0.004 0.000 2.217 112 K HA -0.113 4.212 4.320 0.009 0.000 0.202 112 K C 1.326 177.926 176.600 -0.000 0.000 1.051 112 K CA 0.967 57.255 56.287 0.002 0.000 0.952 112 K CB -0.017 32.483 32.500 -0.000 0.000 0.736 112 K HN 0.160 nan 8.250 nan 0.000 0.453 113 E N 0.624 120.824 120.200 0.000 0.000 2.489 113 E HA 0.034 4.390 4.350 0.009 0.000 0.193 113 E C 0.820 177.420 176.600 -0.001 0.000 1.057 113 E CA 0.691 57.090 56.400 -0.002 0.000 0.866 113 E CB 0.434 30.132 29.700 -0.004 0.000 0.916 113 E HN 0.634 nan 8.360 nan 0.000 0.500 114 G N 2.324 111.125 108.800 0.001 0.000 2.179 114 G HA2 -0.358 3.608 3.960 0.009 0.000 0.257 114 G HA3 -0.358 3.608 3.960 0.009 0.000 0.257 114 G C 0.278 175.180 174.900 0.004 0.000 1.010 114 G CA 0.525 45.625 45.100 0.000 0.000 0.736 114 G HN 0.224 nan 8.290 nan 0.000 0.513 115 R N -0.452 120.056 120.500 0.013 0.000 2.577 115 R HA 0.504 4.849 4.340 0.009 0.000 0.269 115 R C 0.661 176.985 176.300 0.041 0.000 1.084 115 R CA -0.539 55.579 56.100 0.031 0.000 1.163 115 R CB 0.642 30.965 30.300 0.039 0.000 1.100 115 R HN 0.204 nan 8.270 nan 0.000 0.547 116 K N 1.723 122.164 120.400 0.069 0.000 2.349 116 K HA 0.112 4.438 4.320 0.009 0.000 0.288 116 K C -1.083 175.587 176.600 0.117 0.000 1.058 116 K CA -0.182 56.125 56.287 0.034 0.000 0.953 116 K CB 0.368 32.808 32.500 -0.100 0.000 0.997 116 K HN 0.239 nan 8.250 nan 0.000 0.477 117 L N 5.714 126.972 121.223 0.058 0.000 2.313 117 L HA 0.450 4.796 4.340 0.009 0.000 0.283 117 L C -1.539 175.370 176.870 0.064 0.000 1.013 117 L CA -0.526 54.367 54.840 0.089 0.000 0.816 117 L CB 1.841 43.934 42.059 0.057 0.000 1.236 117 L HN 0.436 nan 8.230 nan 0.000 0.419 118 V N 6.257 126.244 119.914 0.121 0.000 2.444 118 V HA 0.502 4.627 4.120 0.009 0.000 0.294 118 V C -0.674 175.473 176.094 0.087 0.000 1.022 118 V CA -0.577 61.778 62.300 0.092 0.000 0.850 118 V CB 1.633 33.545 31.823 0.149 0.000 0.992 118 V HN 0.494 nan 8.190 nan 0.000 0.426 119 L N 5.308 126.562 121.223 0.053 0.000 2.334 119 L HA 0.601 4.947 4.340 0.009 0.000 0.276 119 L C 0.031 176.922 176.870 0.036 0.000 1.014 119 L CA -0.290 54.576 54.840 0.044 0.000 0.815 119 L CB 2.139 44.218 42.059 0.033 0.000 1.268 119 L HN 0.422 nan 8.230 nan 0.000 0.428 120 V N 4.910 124.844 119.914 0.033 0.000 2.205 120 V HA 0.280 4.405 4.120 0.009 0.000 0.263 120 V C -2.140 173.963 176.094 0.015 0.000 1.138 120 V CA -1.365 60.950 62.300 0.025 0.000 1.059 120 V CB 0.518 32.358 31.823 0.027 0.000 1.232 120 V HN 0.614 nan 8.190 nan 0.000 0.469 121 P HA 0.230 nan 4.420 nan 0.000 0.271 121 P C -0.463 176.827 177.300 -0.016 0.000 1.220 121 P CA -0.190 62.904 63.100 -0.009 0.000 0.768 121 P CB 1.207 32.901 31.700 -0.010 0.000 0.848 122 R N 2.909 123.389 120.500 -0.033 0.000 2.502 122 R HA 0.512 4.858 4.340 0.009 0.000 0.298 122 R C -0.885 175.376 176.300 -0.065 0.000 1.018 122 R CA -0.311 55.770 56.100 -0.031 0.000 0.899 122 R CB 1.384 31.678 30.300 -0.011 0.000 1.181 122 R HN 0.585 nan 8.270 nan 0.000 0.444 126 L N 0.957 122.256 121.223 0.127 0.000 2.272 126 L HA 0.602 4.947 4.340 0.009 0.000 0.289 126 L C 0.897 177.868 176.870 0.169 0.000 1.032 126 L CA -0.418 54.564 54.840 0.236 0.000 0.810 126 L CB 1.444 43.588 42.059 0.143 0.000 1.205 126 L HN 0.618 nan 8.230 nan 0.000 0.422 127 S N 1.050 116.827 115.700 0.129 0.000 2.681 127 S HA 0.206 4.682 4.470 0.009 0.000 0.270 127 S C 1.105 175.631 174.600 -0.122 0.000 1.209 127 S CA -0.355 57.759 58.200 -0.143 0.000 0.988 127 S CB 1.363 64.321 63.200 -0.404 0.000 1.006 127 S HN 0.606 nan 8.310 nan 0.000 0.558 128 T N 1.243 115.729 114.554 -0.113 0.000 2.720 128 T HA -0.061 4.295 4.350 0.009 0.000 0.268 128 T C 1.694 176.350 174.700 -0.072 0.000 1.037 128 T CA 1.789 63.849 62.100 -0.067 0.000 1.144 128 T CB -0.620 68.213 68.868 -0.057 0.000 0.864 128 T HN 0.549 nan 8.240 nan 0.000 0.444 129 I N 0.306 120.790 120.570 -0.144 0.000 2.202 129 I HA -0.188 3.987 4.170 0.009 0.000 0.242 129 I C 2.339 178.445 176.117 -0.017 0.000 1.091 129 I CA 1.512 62.750 61.300 -0.104 0.000 1.368 129 I CB -0.443 37.466 38.000 -0.153 0.000 1.058 129 I HN 0.416 nan 8.210 nan 0.000 0.410 130 H N 0.397 119.468 119.070 0.002 0.000 2.352 130 H HA -0.167 4.394 4.556 0.009 0.000 0.299 130 H C 2.294 177.627 175.328 0.007 0.000 1.097 130 H CA 1.231 57.282 56.048 0.005 0.000 1.311 130 H CB -0.091 29.674 29.762 0.005 0.000 1.377 130 H HN 0.257 nan 8.280 nan 0.000 0.504 131 L N 0.411 121.705 121.223 0.118 0.000 2.109 131 L HA -0.117 4.229 4.340 0.009 0.000 0.207 131 L C 2.400 179.297 176.870 0.045 0.000 1.086 131 L CA 0.943 55.825 54.840 0.070 0.000 0.760 131 L CB -0.234 41.853 42.059 0.047 0.000 0.910 131 L HN 0.312 nan 8.230 nan 0.000 0.437 132 E N 0.397 120.616 120.200 0.031 0.000 2.058 132 E HA -0.158 4.197 4.350 0.009 0.000 0.194 132 E C 0.656 177.274 176.600 0.030 0.000 0.997 132 E CA 0.821 57.234 56.400 0.021 0.000 0.801 132 E CB -0.059 29.646 29.700 0.009 0.000 0.746 132 E HN 0.569 nan 8.360 nan 0.000 0.450 136 A N 0.766 123.598 122.820 0.019 0.000 1.908 136 A HA -0.096 4.229 4.320 0.009 0.000 0.218 136 A C 2.019 179.613 177.584 0.016 0.000 1.181 136 A CA 2.384 54.431 52.037 0.016 0.000 0.627 136 A CB -0.848 18.163 19.000 0.018 0.000 0.818 136 A HN 0.478 nan 8.150 nan 0.000 0.445 137 L N -0.958 120.277 121.223 0.019 0.000 2.109 137 L HA -0.119 4.227 4.340 0.009 0.000 0.207 137 L C 2.887 179.764 176.870 0.012 0.000 1.086 137 L CA 1.293 56.143 54.840 0.017 0.000 0.760 137 L CB -0.477 41.596 42.059 0.022 0.000 0.910 137 L HN 0.504 nan 8.230 nan 0.000 0.437 138 S N -0.255 115.452 115.700 0.011 0.000 2.370 138 S HA -0.128 4.347 4.470 0.009 0.000 0.226 138 S C 1.407 176.009 174.600 0.003 0.000 1.033 138 S CA 0.796 59.000 58.200 0.006 0.000 1.011 138 S CB -0.011 63.193 63.200 0.008 0.000 0.852 138 S HN 0.244 nan 8.310 nan 0.000 0.457 142 V N 2.187 122.096 119.914 -0.008 0.000 2.508 142 V HA 0.595 4.721 4.120 0.009 0.000 0.281 142 V C 1.170 177.258 176.094 -0.010 0.000 1.041 142 V CA 0.192 62.489 62.300 -0.004 0.000 1.016 142 V CB 0.683 32.511 31.823 0.010 0.000 0.984 142 V HN 0.558 nan 8.190 nan 0.000 0.478 146 P HA 0.341 nan 4.420 nan 0.000 0.271 146 P C -2.271 175.046 177.300 0.029 0.000 1.218 146 P CA -0.555 62.559 63.100 0.023 0.000 0.780 146 P CB 0.430 32.145 31.700 0.024 0.000 0.901 150 A N 1.050 123.523 122.820 -0.578 0.000 2.304 150 A HA 0.709 5.035 4.320 0.009 0.000 0.323 150 A C -0.365 176.719 177.584 -0.833 0.000 1.195 150 A CA -0.435 51.211 52.037 -0.651 0.000 0.826 150 A CB 0.202 18.555 19.000 -1.079 0.000 1.184 150 A HN 0.469 nan 8.150 nan 0.000 0.496 151 F N 0.555 120.257 119.950 -0.414 0.000 2.704 151 F HA 0.084 4.615 4.527 0.007 0.000 0.304 151 F C 1.594 177.166 175.800 -0.380 0.000 1.094 151 F CA 0.217 58.029 58.000 -0.314 0.000 1.275 151 F CB -0.251 38.659 39.000 -0.150 0.000 1.073 151 F HN 0.841 nan 8.300 nan 0.000 0.586 152 Y N 0.288 120.522 120.300 -0.110 0.000 2.403 152 Y HA -0.111 4.443 4.550 0.007 0.000 0.291 152 Y C 1.366 177.025 175.900 -0.401 0.000 1.143 152 Y CA 0.982 58.949 58.100 -0.222 0.000 1.257 152 Y CB -1.136 37.263 38.460 -0.101 0.000 0.984 152 Y HN 0.083 nan 8.280 nan 0.000 0.550 153 N N -0.321 118.124 118.700 -0.425 0.000 2.251 153 N HA -0.037 4.708 4.740 0.009 0.000 0.217 153 N C -0.958 174.475 175.510 -0.128 0.000 1.124 153 N CA 0.058 52.993 53.050 -0.192 0.000 0.843 153 N CB -1.405 36.996 38.487 -0.143 0.000 1.024 153 N HN 0.566 nan 8.380 nan 0.000 0.501 154 H N -0.474 118.573 119.070 -0.038 0.000 2.591 154 H HA -0.102 4.459 4.556 0.008 0.000 0.325 154 H C -2.084 173.217 175.328 -0.045 0.000 1.096 154 H CA 0.296 56.341 56.048 -0.005 0.000 1.108 154 H CB -1.665 28.112 29.762 0.025 0.000 1.590 154 H HN 0.478 nan 8.280 nan 0.000 0.399 155 P HA 0.016 nan 4.420 nan 0.000 0.272 155 P C 0.413 177.704 177.300 -0.015 0.000 1.223 155 P CA 0.058 63.108 63.100 -0.083 0.000 0.784 155 P CB 1.338 32.901 31.700 -0.228 0.000 0.923 156 E N -0.057 120.136 120.200 -0.012 0.000 2.367 156 E HA 0.052 4.408 4.350 0.009 0.000 0.204 156 E C 0.538 177.137 176.600 -0.001 0.000 0.840 156 E CA 0.548 56.953 56.400 0.009 0.000 1.051 156 E CB 0.214 29.921 29.700 0.012 0.000 1.051 156 E HN 0.597 nan 8.360 nan 0.000 0.509 157 T N -1.627 112.919 114.554 -0.015 0.000 2.950 157 T HA 0.334 4.689 4.350 0.009 0.000 0.288 157 T C 1.348 176.037 174.700 -0.019 0.000 1.035 157 T CA -0.715 61.378 62.100 -0.011 0.000 1.028 157 T CB 2.051 70.914 68.868 -0.008 0.000 1.109 157 T HN -0.223 nan 8.240 nan 0.000 0.514 158 V N 0.968 120.878 119.914 -0.008 0.000 2.392 158 V HA -0.151 3.975 4.120 0.009 0.000 0.249 158 V C 2.377 178.473 176.094 0.004 0.000 1.059 158 V CA 2.085 64.382 62.300 -0.006 0.000 1.051 158 V CB -0.930 30.898 31.823 0.007 0.000 0.658 158 V HN 0.893 nan 8.190 nan 0.000 0.455 159 D N 0.001 120.408 120.400 0.012 0.000 2.149 159 D HA -0.167 4.479 4.640 0.009 0.000 0.198 159 D C 1.936 178.261 176.300 0.040 0.000 0.990 159 D CA 1.299 55.317 54.000 0.030 0.000 0.839 159 D CB -0.273 40.538 40.800 0.019 0.000 0.948 159 D HN 0.437 nan 8.370 nan 0.000 0.460 160 D N -0.162 120.240 120.400 0.003 0.000 2.097 160 D HA -0.103 4.543 4.640 0.009 0.000 0.195 160 D C 2.304 178.615 176.300 0.018 0.000 0.989 160 D CA 0.557 54.555 54.000 -0.003 0.000 0.827 160 D CB -0.246 40.524 40.800 -0.050 0.000 0.966 160 D HN 0.288 nan 8.370 nan 0.000 0.456 161 I N 0.507 121.052 120.570 -0.040 0.000 2.179 161 I HA -0.219 3.956 4.170 0.009 0.000 0.242 161 I C 2.505 178.638 176.117 0.028 0.000 1.088 161 I CA 0.540 61.802 61.300 -0.064 0.000 1.357 161 I CB -0.163 37.762 38.000 -0.126 0.000 1.051 161 I HN -0.128 nan 8.210 nan 0.000 0.409 162 V N 0.484 120.423 119.914 0.041 0.000 2.287 162 V HA -0.358 3.768 4.120 0.009 0.000 0.248 162 V C 2.541 178.682 176.094 0.079 0.000 1.053 162 V CA 2.199 64.532 62.300 0.055 0.000 1.027 162 V CB -0.968 30.888 31.823 0.055 0.000 0.646 162 V HN 0.528 nan 8.190 nan 0.000 0.447 163 H N -0.640 118.441 119.070 0.019 0.000 2.352 163 H HA -0.257 4.305 4.556 0.009 0.000 0.299 163 H C 2.432 177.776 175.328 0.026 0.000 1.097 163 H CA 2.505 58.566 56.048 0.021 0.000 1.311 163 H CB -0.010 29.765 29.762 0.022 0.000 1.377 163 H HN 0.651 nan 8.280 nan 0.000 0.504 164 H N 0.002 119.090 119.070 0.030 0.000 2.321 164 H HA -0.082 4.479 4.556 0.009 0.000 0.300 164 H C 2.455 177.747 175.328 -0.060 0.000 1.087 164 H CA 2.057 58.088 56.048 -0.028 0.000 1.319 164 H CB -0.185 29.541 29.762 -0.061 0.000 1.379 164 H HN 0.085 nan 8.280 nan 0.000 0.501 165 V N -0.276 119.639 119.914 0.002 0.000 2.295 165 V HA -0.255 3.870 4.120 0.009 0.000 0.246 165 V C 2.564 178.603 176.094 -0.092 0.000 1.049 165 V CA 1.596 63.874 62.300 -0.037 0.000 1.024 165 V CB -0.607 31.226 31.823 0.017 0.000 0.648 165 V HN 0.341 nan 8.190 nan 0.000 0.447 166 V N 0.268 120.123 119.914 -0.099 0.000 2.343 166 V HA -0.280 3.845 4.120 0.009 0.000 0.247 166 V C 2.726 178.730 176.094 -0.150 0.000 1.051 166 V CA 2.061 64.296 62.300 -0.109 0.000 1.036 166 V CB -1.143 30.611 31.823 -0.115 0.000 0.654 166 V HN 0.571 nan 8.190 nan 0.000 0.451 167 A N -0.041 122.632 122.820 -0.245 0.000 1.908 167 A HA -0.224 4.101 4.320 0.009 0.000 0.218 167 A C 2.311 179.795 177.584 -0.165 0.000 1.181 167 A CA 1.672 53.571 52.037 -0.230 0.000 0.627 167 A CB -0.423 18.407 19.000 -0.284 0.000 0.818 167 A HN 0.439 nan 8.150 nan 0.000 0.445 168 R N -0.523 119.856 120.500 -0.202 0.000 2.115 168 R HA -0.007 4.339 4.340 0.009 0.000 0.226 168 R C 2.087 178.353 176.300 -0.058 0.000 1.100 168 R CA 1.280 57.296 56.100 -0.140 0.000 0.980 168 R CB -1.304 28.894 30.300 -0.170 0.000 0.875 168 R HN 0.456 nan 8.270 nan 0.000 0.445 169 V N 1.463 121.355 119.914 -0.037 0.000 2.307 169 V HA -0.206 3.920 4.120 0.009 0.000 0.245 169 V C 2.409 178.553 176.094 0.083 0.000 1.045 169 V CA 1.299 63.615 62.300 0.027 0.000 1.024 169 V CB -0.555 31.288 31.823 0.033 0.000 0.651 169 V HN 0.071 nan 8.190 nan 0.000 0.449 170 L N 0.221 121.470 121.223 0.043 0.000 2.089 170 L HA -0.242 4.104 4.340 0.009 0.000 0.213 170 L C 2.221 179.145 176.870 0.091 0.000 1.079 170 L CA 1.947 56.829 54.840 0.071 0.000 0.758 170 L CB -1.127 40.932 42.059 -0.000 0.000 0.891 170 L HN 0.354 nan 8.230 nan 0.000 0.433 171 D N -1.041 119.375 120.400 0.025 0.000 2.182 171 D HA -0.188 4.458 4.640 0.009 0.000 0.201 171 D C 2.078 178.374 176.300 -0.008 0.000 0.986 171 D CA 0.746 54.749 54.000 0.004 0.000 0.847 171 D CB 0.134 40.917 40.800 -0.027 0.000 0.942 171 D HN 0.399 nan 8.370 nan 0.000 0.467 172 Q N -0.850 118.937 119.800 -0.023 0.000 2.291 172 Q HA -0.102 4.243 4.340 0.009 0.000 0.206 172 Q C 1.129 176.906 176.000 -0.372 0.000 0.976 172 Q CA 0.704 56.394 55.803 -0.188 0.000 0.875 172 Q CB -0.192 28.409 28.738 -0.228 0.000 0.927 172 Q HN 0.424 nan 8.270 nan 0.000 0.450 173 F N -0.850 119.092 119.950 -0.013 0.000 2.708 173 F HA 0.322 4.854 4.527 0.009 0.000 0.300 173 F C 1.294 177.088 175.800 -0.010 0.000 1.118 173 F CA 0.118 58.113 58.000 -0.009 0.000 1.307 173 F CB 0.672 39.669 39.000 -0.005 0.000 0.986 173 F HN 0.090 nan 8.300 nan 0.000 0.522 174 G N 1.052 109.905 108.800 0.087 0.000 2.180 174 G HA2 -0.315 3.650 3.960 0.009 0.000 0.263 174 G HA3 -0.315 3.650 3.960 0.009 0.000 0.263 174 G C 0.205 175.142 174.900 0.063 0.000 0.989 174 G CA 0.145 45.278 45.100 0.055 0.000 0.692 174 G HN 0.330 nan 8.290 nan 0.000 0.526 175 L N -0.444 120.831 121.223 0.086 0.000 2.357 175 L HA 0.691 5.037 4.340 0.009 0.000 0.273 175 L C 0.744 177.630 176.870 0.028 0.000 1.080 175 L CA -0.704 54.170 54.840 0.056 0.000 0.803 175 L CB 1.205 43.301 42.059 0.060 0.000 1.174 175 L HN 0.222 nan 8.230 nan 0.000 0.443 176 E N 0.000 120.209 120.200 0.014 0.000 2.725 176 E HA 0.000 4.356 4.350 0.009 0.000 0.291 176 E CA 0.000 56.402 56.400 0.003 0.000 0.976 176 E CB 0.000 29.707 29.700 0.012 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440